1-(isocyanomethyl)-2-(trifluoromethyl)benzene

C9H6F3N — CID 2760736

IUPAC1-(isocyanomethyl)-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h2-5H,6H2
InChIKeyKPQPTUOVABNRRP-UHFFFAOYSA-N
MW185.15 g/mol
LogP3.12
Rot. Bonds1

About 1-(isocyanomethyl)-2-(trifluoromethyl)benzene

1-(isocyanomethyl)-2-(trifluoromethyl)benzene (PubChem CID 2760736) has the molecular formula C9H6F3N and a molecular weight of 185.15 g/mol. Its IUPAC name is 1-(isocyanomethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(isocyanomethyl)-2-(trifluoromethyl)benzene
PubChem CID2760736
Molecular FormulaC9H6F3N
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name1-(isocyanomethyl)-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h2-5H,6H2
InChIKeyKPQPTUOVABNRRP-UHFFFAOYSA-N
XLogP3.12
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(isocyanomethyl)-2-(trifluoromethyl)benzene (CID 2760736) is 1-(isocyanomethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(isocyanomethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(isocyanomethyl)-2-(trifluoromethyl)benzene is [C-]#[N+]Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(isocyanomethyl)-2-(trifluoromethyl)benzene?
The InChIKey is KPQPTUOVABNRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h2-5H,6H2.
What are the key properties of 1-(isocyanomethyl)-2-(trifluoromethyl)benzene?
1-(isocyanomethyl)-2-(trifluoromethyl)benzene has a molecular weight of 185.15 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 2760736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).